5A7O

Crystal structure of human JMJD2A in complex with compound 42

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	LYSINE-SPECIFIC DEMETHYLASE 4A	polymer	381	44342.2	2	UniProt (O75164) Pfam (PF02375) Pfam (PF02373)	HOMO SAPIENS (HUMAN)	JMJC DOMAIN-CONTAINING HISTONE DEMETHYLATION PROTEIN 3A, JUMONJI DOMAIN-CONTAINING PROTEIN 2A
2	C, S (A, B)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
3	D, T (A, B)	2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid	non-polymer		302.3	2	Chemie (7WH)
4	E, F, G, H, I... (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	16	Chemie (EDO)
5	P, Z (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
6	AA, Q (B, A)	MANGANESE (II) ION	non-polymer		54.9	2	Chemie (MN)
7	BA, R (B, A)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
8	CA, DA (A, B)	water	water		18.0	316	Chemie (HOH)

Sequence modifications

A, B: 1 - 359 (UniProt: O75164)

PDB	External Database	Details
Met -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
Ser -14	-	expression tag
Ser -13	-	expression tag
Gly -12	-	expression tag
Val -11	-	expression tag
Asp -10	-	expression tag
Leu -9	-	expression tag
Gly -8	-	expression tag
Thr -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Ser 0	-	expression tag
Glu 354	Leu 354	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	88684.5
Non-Polymers*	Number of molecules	26
	Total formula weight	2186.7
All*	Total formula weight	90871.2

*Water molecules are not included.